Strong chemisorption of CO on neutral B13 cluster edge site

Authors

Alexandra B. Santos-Putungan; Nataša Stojić; Nadia Binggeli; Francis N. C. Paraan

Source

9th Conference of Asian Consortium on Computational Materials Science, Kuala Lumpur, Malaysia, PS-03 (2017).

Abstract

We investigate the interaction of carbon monoxide (CO) molecule with neutral boron 13 (B13) cluster using spin-polarized density functional theory (DFT). We found that the edge sites of B13 cluster is the most reactive part, with strong CO adsorption of around -1.67 eV. Molecular orbitals analysis of the cluster shows that the HOMO nearest to the Fermi level contributes to the adsorption of CO molecule. Our results indicate that B13 cluster could have potential applications in the storage and sequestration of CO molecules.